[gmx-users] add zinc in gromacs/cpmd

[Marius Retegan]

Hi Jacopo,

Find the file qm_cpm.c in src/mdlib and add your parameters at line
353. You will need some parameters for zinc.
I've used the following parameters, but I didn't test the influence on
the obtained results:

      case 30: {
        strncpy(qmmm_data->atomdata[i].atomstr,"Zn",
sizeof(qmmm_data->atomdata[i].atomstr));
        qmmm_data->asize[i] =  1/2.476;         /*  Covalent radius
(this is in atomic units) I took the value from Wikipedia  */
        qmmm_data->qcore[i] =  1.86648; } break; /* 1.86648 =
5.6^0.3333; 5.6=polarizability from Handbook of Chemistry and
Physics*/

Marius

On Tue, Mar 3, 2009 at 2:33 PM, Jacopo Sgrignani
<sgrignani at cerm.unifi.it> wrote:
> In the list i found infos about an error i can find working
> with gromacs/cpmd, the Zinc atom is not in the source code.
> Can anybody help me to what number i have to put in the codo to correctly
> add this atom.
>
> Thanks
>
> Jacopo
>
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